Basic information
- CAS
161622-05-5- Standard SMILES
O=C(O)c1cc(F)cc(C(F)(F)F)c1- InChIKey
NSGKIIGVPBTOBF-UHFFFAOYSA-N- Molecular formula
- C8H4F4O2
- Average molar mass
- 208.11 g/mol
- Monoisotopic mass
- 208.01474201
Names & identifiers
- Preferred name
- 3-Fluoro-5-(trifluoromethyl)benzoic acid
- IUPAC
- 3-fluoro-5-(trifluoromethyl)benzoic acid
- English name
- 3-Fluoro-5-(trifluoromethyl)benzoic acid
- Molecular formula
- C8H4F4O2
- Molecular weight
- 208.11
Names & synonyms
3-Fluoro-5-(trifluoromethyl)benzoic acid161622-05-5DTXSID20333928RefChem:93924DTXCID60285018627-261-9NSGKIIGVPBTOBF-UHFFFAOYSA-N3-fluoro-5-trifluoromethylbenzoic acidBenzoic acid, 3-fluoro-5-(trifluoromethyl)-MFCD00061293Maybridge4_001933SCHEMBL586089
Show more names
BUTTPARK 32\01-71RARECHEM AL BO 06343-Fluoro-5-(trifluor5-tetrafluoro-m-toluic acid3-Fluoro-5-(trifluoroMethyl...à,à,à,5-tetrafluoro-m-toluic acid3-Fluoro-5-(trifluoromethyl)benzoicacid98%3-Fluoro-5-(trifluoromethyl)benzoicAcid>
PS-8046NCGC00177103-01AC-28674BRD-K07182619-001-01-55-fluoro-3-(trifluoromethyl)benzoic acid3-Fluoro-5-(trifluoromethyl)benzoicAcidalpha,alpha,alpha,5-Tetrafluoro-m-toluic AcidAM61334
Database identifiers
- CAS
161622-05-5- PubChem CID
- 519222
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 226
Physicochemical properties
- Melting point
- 104 °C · 104 °C
- Boiling point
- 239.6 · 239.6±40.0 °C(Predicted)
- Density
- 1.489 · 1.489±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- pka
- 3.43 · 3.43±0.10(Predicted)
- color
- White to Light yellow to Light orange
- InChI
- InChI=1S/C8H4F4O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
- InChIKey
- NSGKIIGVPBTOBF-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(C(F)(F)F)=CC(F)=C1
- CAS DataBase Reference
- 161622 · 161622-05-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
Chemistry & industry
Applications
Uses3-Fluoro-5-(trifluoromethyl)benzoic acid is an organic intermediate that can be used to prepare αvβ6 integrin inhibitors and phosphodiesterase inhibitors.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Related reactions
17 records
Compound notes
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